Database Reference
In-Depth Information
Chapter 8
Scientific Data Analysis
∗
Chandrika Kamath,
1
Nikil Wale,
2
George Karypis,
2
Gaurav Pandey,
2
Vipin Kumar,
2
Krishna Rajan,
3
Nagiza F. Samatova,
4
Paul Breimyer,
4
Guruprasad Kora,
4
Chongle Pan,
4
and Srikanth Yoginath
4
1
Lawrence Livermore National Laboratory
2
University of Minnesota
3
Iowa State University
4
Oak Ridge National Laboratory and North Carolina State University
Contents
8.1
Introduction
..........................................................
282
8.2
The Process of Scientific Data Analysis
.............................
283
8.3
Analysis of Cheminformatics Data
..................................
285
8.3.1
Trends in Cheminformatics Data Mining and Modeling
.....
286
8.3.2
Structural Descriptors for Chemical Compounds
............
287
8.3.2.1
Descriptors Based on Bounded-Size Subgraphs
.....
287
8.3.3
Indirect Similarity Measures for Similarity Searching
and Scaffold Hopping
.........................................
288
8.3.4
Classification Algorithms for Chemical Compounds
.........
290
8.3.5
Future Direction of Cheminformatics Data Analysis
.........
291
8.4
Computational Prediction of Protein Function:
Survey and Enhancements
...........................................
291
8.4.1
Preprocessing of Biological Datasets to Enhance
Function Prediction
..........................................
295
.............................................
8.4.2
Future Directions
297
8.5
Materials Informatics
................................................
299
8.5.1
Data-Dimensionality Reduction: Classification
and Clustering Applications
..................................
300
8.5.2
Prediction via Data Mining
...................................
303
8.5.3
Data Mining for Descriptor Development:
Enhancing Databases for Predictions
........................
304
8.5.4
Future Challenges
.............................................
305
∗
Sections 8.1 and 8.2 were authored by Chandrika Kamath, 8.3 by Nikil Wale and George Karypis,
8.4 by Gaurav Pandey and Vipin Kumar, 8.5 by Krishna Rajan, and 8.6 by Nagiza F. Samatova,
Paul Breimyer, Guruprasad Kora, Chongle Pan, and Srikanth Yoginath.
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